GENERAL INFO

Title: 000039266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.10527354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9330 3.8405 -0.7113 4.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5843 -143.7472 -135.8241 5.6238 1.7203 -3.5838

JOB |

Energies

Energy Value Units
SCF Done: -1035.10518124 Eh
Zero-point correction 0.396874 Eh
Thermal correction to Energy 0.420634 Eh
Thermal correction to Enthalpy 0.421579 Eh
Thermal correction to Gibbs Free Energy 0.340294 Eh
Sum of electronic and zero-point Energies -1034.708308 Eh
Sum of electronic and thermal Energies -1034.684547 Eh
Sum of electronic and thermal Enthalpies -1034.683603 Eh
Sum of electronic and thermal Free Energies -1034.764888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8596 3.9582 0.1235 4.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0946 -141.7533 -137.2467 4.9340 2.9814 -4.8053

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